General Information of the Compound
Compound ID
CP0202491
Compound Name
arylsulfonylpiperazine, 46
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Structure
Formula
C21H27N3O4S
Molecular Weight
417.531
Canonical SMILES
C[C@H]1CN(CCN1S(=O)(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)[N+]([O-])=O
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InChI
InChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m0/s1
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InChIKey
SOFGQQQVQZQJFS-INIZCTEOSA-N
Physicochemical Property
logP
3.7917
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
83.76
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
29

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 44237037
ChEMBL ID
CHEMBL404749
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 527 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 29 nM